Sarupria group


Jiarun Zhou receives an award at the ChBE Annual Grad Symposium

Jiarun Zhou won the award for Best Oral Presentation - 2nd place at the annual symposium of the Chemical and Biomolecular Engineering department, Clemson University. Also, Zhou has won an award at every ChBE symposium she has participated in. Congratulations, Zhou! We are proud of you!

Sarupria group is moving to University of Minnesota in Fall 2021

Our group is moving to the Department of Chemistry at University of Minnesota. We are excited for the new adventures! We will miss Clemson, and are grateful for all the opportunities of growth we had here.


Sarupria group members presents at AIChE 2020

Our group had two talks at 2020 AIChE meeting. One was on ice nucleation on mica surfaces and the other was on rare event methods -- forward flux sampling and transition interface sampling. The ice nucleation talk is available on YouTube.

Sarupria group welcomes Dr. Neetu Singh

Dr. Neetu Singh joined our group in October 2020. Prior to joining our group, she was working as a research associate at Indian Institute of Technology (IIT), Delhi. She earned her PhD degree in computational biophysics from Jawaharlal Nehru University, India, 2019. She will work on modeling membrane-protein interactions to understand the membrane lysis phenomena during phase infection in our group.

Dr. Sarupria presents at various seminars during Fall 2020

Dr. Sarupria delivered departmental seminars in chemical engineering departments at University of Minnesota, University of Texas at Austin, University of California Berkeley and Mississipi State University. She thanks all the hosts for inviting her as well as the faculty and students for attending her talks. She was one of the chosen speakers for Women ExceLing in COmputational Molecular Engineering (WELCOME) seminar series. She is also co-hosting Statistical Mechanics and Molecular Simulations (STMS) seminar series.

Jiraun Zhou presents at M3DC conference

Zhou presented her work on ice nucleation at Molecular Modeling and Materials Design Conference (M3DC), a day-long virtual event held on Wednesday, July 22, 2020. The title of her talk was : Multivalent Cations on Mica Promote Ice Nucleation.

Dr. Sarupria visits RESOLV

Dr. Sarupria received the International Researcher Fellowship from RESOLV – German Cluster of Excellence on solvation led by Ruhr University. She visited the RESOLV center in February 2020. She was hosted by Lars Schäfer. She met and interacted with several faculty at Ruhr and greatly enjoyed her experience. Unfortunately her trip was cut short due to COVID but she hopes to return soon.


Sarupria group's ice work gets press interest!

ACS wrote up an excellent article on our research and this was followed up with press meeting at the ACS meeting.

Siva Dasetty and Ryan DeFever graduate!!

Siva and Ryan were hooded with their doctoral degrees on August 5, 2019. It was a beautiful ceremony and wonderful moment to hood these two promising individuals. I can't wait to see what else they will accomplish in their journey of life! Good luck to them both.....they will be missed!! Congratulations Ryan and Siva!

Sarupria group hosts three summer undergraduate researchers

Sarupria group had the fortune of hosting three fantastic undergraduates for summer research -- Aarin Henning, a rising sophomore in Chemical Engineering at Clemson, Diego Losada from Wofford College as part of the Advanced Materials Summer Research Program; and Vatsa Shah from Indian Institute of Technology, Guwahati, India. It is fun to have such a diverse group of undergraduates. Thanks for visiting us.

Steven Hall attends his first international conference -- Rare Events Summer School in IISc, Bengaluru (India)

Steven Hall attended the fantastic Summer School on Rare Events in IISc, Bengaluru organized by Dr. Baron Peters and Dr. Sudeep Punnathanam. He also received the best poster award and gave a 15 minute talk as a result. This is his first international conference and he rocked it! It was also his fourth conference in the last month!! The other conferences include EPSCoR Annual Meeting in Greenville SC, Data Science Workshop in Lehigh University and GRC on Crystal Growth and Assembly in Manchester, NH.

Dr. Sarupria attends Rare Events Summer School in IISc, Bengaluru (India)

Rare Events Summer School -- the vision of Dr. Baron Peters and organized by Baron and Sudeep Punnathanam -- provided an excellent 7 day immersion into rare event theory and methods. Sarupria spent a day talking about transition interface sampling (TIS) and forward fluxx sampling (FFS). We had 7 awesome instructors, engaged graduate students, beautiful campus and awesome food!! Special thanks to IISc for their hospitality.

Dr. Sarupria organizes, attends and talks at the TSRC Soft Matter

With Dr. Arthi Jayaraman (U Delaware) and Dr. Shikha Nangia (Syracuse U.), Dr. Sarupria organized the TSRC on Soft Matter (16-20 June 2019) in beautiful Telluride, CO. Thanks to all the participants who were engaged and excited all through and gave fantastic talks. Hiking with Ilya Siepmann, Vasu Venkateshwaran and Yaroslava Yingling was fun and seeing the force of nature in the form of avalanche wind destruction was breathtaking! Looking forward to the next one!!

Sarupria group has two new Doctors -- congratulations Dr. Dasetty and Dr. DeFever

Siva Dasetty and Ryan DeFever defended their PhDs one day apart. Both have been amazing and inspirational PhD students and we wish them the best for future! We will miss them for sure!!

Dr. Sarupria attends and talks about protein-surface interactions at CECAM Biomolecules at Functionalized Surfaces in Paris

Dr. Sarupria discussed her research on proteins at surfaces -- tripeptides and amino acids on surfaces. . The amino acid work is published in Soft Matter and available on ChemRxiv. Paris was beautiful and CECAMs are always delightful. Thanks to the organizers -- Sophie Sacquin-Mora; Marc Baaden; and Florent Barbault!

Ryan DeFever received the ACS Chemical Computing Group (CCG) Excellence Award

Ryan DeFever was recognized for his excellent research by ACS COMP division. Congratulations!! Also many thanks to the evaluation committee -- the program gets extremely amazing nominations and it is not an easy job to pick winners from those. Thanks for your service.

Jiarun Zhou received Best Poster Award at ChBE symposium

Jiarun Zhou won the best poster award at the annual symposium of the Chemical and Biomolecular Engineering department, Clemson University.

Ryan DeFever received the Outstanding Graduate Researcher Award at Clemson University

Ryan DeFever was recognized as an Outstanding Graduate Reseacher at the University level. He has done excellent PhD work -- including developing new methods to study rare events, using those method to study hydrate nucleation and developing machine learning methods for structure determination. He also has mentored several undergraduate students and been an excellent colleague to me! Congratulations!!


Dr. Sarupria attends and talks about ice nucleation on mineral surfaces at Ice CECAM

Dr. Sarupria discussed ice nucleation on kaolinite and silver iodide surfaces in her talk at the Ice CECAM . She also gave a sneak preview of forward flux sampling in multiple dimensions!

Dr. Sarupria delivers her first keynote talk at GRS Water and Aqueous Solutions

Dr. Sarupria gave a key note talk at Gordon Research Seminar Water and Aqueous Solutions. It was an honor to come back to the GRS platform as a keynote talk. I had started my academic career at this platform as the chair of the Water GRS. Excellent meeting -- kudos to Eva Pluharova and Grayson Jackson for organizing!

Dr. Sarupria receives tenure and promotion

Dr. Sarupria was awarded tenure with promotion to Associate professor. Congratulations!! Thanks to all who contributed to make this journey a great experience. Thanks to those who made the journey harder since you made me stronger!!

Sarupria group undergraduates win NIST SURF fellowships

Undergraduate researchers in Sarupria group -- Steven Hall and Kamryn Kant won the NIST SURF fellowships. They are currently in NIST in Gaithersburg learning all about Monte Carlo simulations with Dr. Harold Hatch and Dr. Nathan Mahynski.

Dr. Sarupria delivers invited talk at the Thermosymposium

Dr. Sarupria gave a talk on ice nucleation and on hydrate nucleation at the Thermosymposium held in Boulder, CO. This talk was selected amongst all the Area1a AIChE talks to be one of the four AIChE Area 1a/Thermosymposium bridge talks. We appreciate the recognition and opportunity!

First PhD student from Sarupria group

Brittany Glatz successfully defended her thesis and received her doctorate. Her thesis focuses on ice nucleation. We wish her the best for her future. Congratulations Dr. Glatz!

Ryan DeFever and Jiarun Zhou receives awards in ChBE Grad Symposium

Ryan DeFever won the best oral presentation award and Jiarun Zhou won the best poster award at the annual symposium of the Chemical and Biomolecular Engineering department, Clemson University.


Sarupria delivers invited talk at the Gas Hydrates TSRC

Thanks David Wu and Arnaud for the kind invitation. Sarupria gave a talk on hydrate nucleation studied using forward flux sampling and heterogeneous hydrate nucleation.

Sarupria co-organizes the first Soft Matter TSRC

Telluride Science Research Center (TSRC) Workshop titled “Molecular engineering of soft matter: Spanning small molecules to macromolecules” was held for the first time from 20 June 2017 to 24 June 2017 at the TSRC facilities in Telluride, Colorado. More information is available here. The second workshop will be held in 2019. For more information, click here.

Dr. Sarupria delivers department seminar talks in Spring 2017

Dr. Sarupria delivered five departmental seminar talks in Spring 2017 -- Department of Chemistry, VCU; Department of Chemical Engineering, Lehigh University; Department of Chemical Engineering, Worchester Polytechnic Institute; Department of Chemical Engineering, University of West Virginia; and Department of Chemical Engineering, Oklahoma State University. Thank you to all hosts for the wonderful experiences!

Sarupria group receives DOE grant

Sarupria group received further funding from DOE BES program to develop computationally efficient methods to study rare events in molecular simulations.

Three members of Sarupria Group graduate

Three undergraduate researchers of Sarupria Group graduated this May. Daneille Jacobs and Brandon Alverson graduated in Chemical Engineering and Walter (Judge) Hanger graduated in Computer Engineering. Danielle Jacobs goes on to become a Naval Office and Power School Instructor. Brandon Alverson goes on to explore the Chemical Industry. Judge Hanger -- co-developer of SAFFIRE -- will explore the Data Industry. Very proud of you all!!

Sarupria receives the NSF CAREER award

Dr. Sarupria received the prestigious NSF CAREER award for her work on heterogeneous ice nucleation. Learn more about the grant here.

Our presentation on Heterogeneous Hydrate Nucleation was selected as Best Presentation at AIChE session

Our paper that Ryan DeFever presented at the Annual AIChE Meeting in San Francisco in November 2016 was identified as a “Best Presentation” in the Thermodynamics at the Nanoscale session.

Our presentation on Heterogeneous Hydrate Nucleation was selected as Best Presentation at AIChE session

Our paper that Ryan DeFever presented at the Annual AIChE Meeting in San Francisco in November 2016 was identified as a “Best Presentation” in the Thermodynamics at the Nanoscale session.


Sarurpia receives DTRA grant in collaboration with Blenner

In collabortion with Dr. Mark Blenner (Clemson University), Sarupria received a grant from Defense Threat Reduction Agency (DTRA) to study enzyme immobilization. In this project, collaborative experimental and simulation will be used to elucidate the enzyme-linker behavior relevant to immobilization.

Sarupria receives the ACS OpenEye Outstanding Junior Faculty Award

Sarupria recieved the ACS OpenEye Outstanding Junior Faculty Award in Computational Chemistry. The award $1,000 to up to four outstanding tenure-track junior faculty members to present their work in ACS National Meeting. Selection criteria includes the novelty and importance of the work to be presented, accomplishments of the applicant, as well as the level of departmental support as indicated by the department Chair or Chair designee.

Brittany Glatz receives the best poster mention in Graduate Research Seminar Water and Aqueous Solutions

Brittany Glatz presented her work on ice nucleation near silver iodide surfaces at the Graduate Research Seminar Water and Aqueous Solutions in August 2016. Her poster was selected as one the best posters in the GRS. Congratulations Brittany!! The recognition is well earned.

Ryan DeFever receives Honorable Mention in the National Science Foundation Graduate Research Fellowship

Ryan received an Honorable Mention in the NSF Graduate Research Fellowship Program (GRFP). This is a well-deserved recognition of Ryan's academic promise and to his bright career.

Sarupria receives DOE grant to develop novel rare event methods

Sarupria receives DOE grant to develop methods inspired by forward flux sampling (FFS) to enable on-the-fly determination of reaction coordinates for various transitions in complex molecular systems.

Sarupria receives NSF grant to study ice nucleation on mica surfaces

Sarupria receives NSF grant in collaboration with Dr. Will Cantrell (Michigan Technological University) to study ice nucleation on mica surfaces. The project will combine experimental and simulation studies to characterize the effect of various surface properties on driving ice nucleation.

Ryan DeFever gets second prize for best poster presentation at ChBE Symposium

Ryan DeFever received the second prize for the best poster presentation at the annual ChBE department symposium. Congratulations!! Siva Dasetty and Brittany Glatz also presented their work at the symposium.

Ryan Monk and Linkel Boateng joins the Sarupria group

Ryan Monk joined our group as a PhD student and starts his work on modeling membranes. Linkel Boateng is a postdoc joining us to perform computational membrane studies. He completed his PhD at University of South Carolina. Both Ryan and Linkel are part of the DMREF team.

Our presentation on Scalable Forward Flux Sampling is nominated as best presentation in AIChE 2015 session

Our paper that we presented at the Annual AIChE Meeting in Salt Lake City last November was identified as a “Best Presentation” of in the Software Engineering in and for the Molecular Sciences session.


Our paper on Scalable Forward Flux Sampling gets accepted for presentation at Supercomputing 2015

Our paper was peer-reviewed and accepted presentation at the Workshop: Producing High Performance and Sustainable Software for Molecular Simulation Workshop in Supercomputing 2015 (Austin TX). Dr. Sarupria presented the work and also participated in the panel discussion on software development for molecular simulations along with Eric Lindahl (creator of GROMACS), James Philips (NAMD), Christian R. Trott (LAMMPS), and Ross Walker (San Diego Supercomputer Centre).

We are awarded NSF DMREF grant to develop multiscale models to discover antifouling membranes for water purification

Dr. Sarupria and team at Clemson in collaboration with Dr. Ilenia Battiato at SDSU were awarded $1.2 million DMREF research grant from NSF entitled "DMREF: An integrated multiscale modeling and experimental approach to design fouling-resistant membranes". This project addresses a grand challenge facing society today -- how to make clean water available to a growing population at low cost. Membranes used in water treatment processes are exposed to feed waters containing organic, inorganic, and biological species, which leads to fouling and loss of membrane productivity over time. Fouling propensity of a membrane depends greatly on its surface properties such as chemistry and morphology. The goal of this project is to develop the multiscale mathematical framework to predict fouling behavior on the surfaces of membranes with different geometric patterns and chemical coatings. The ability to predict fouling properties of new membrane surfaces in silico will accelerate the discovery of novel membrane designs and decrease the time from lab- to-market. The research team at Clemson includes Drs. Sarupria, Scott Husson (Chemical Engineering, Clemson), David Ladner (Environmental Engineering, Clemson). Dr. Sarupria will provide the molecular modeling expertise, Dr. Scott Husson is an expert in membrane design and synthesis and Dr. David Ladner is the expert on membrane based water treatment processes. Dr. Battiato research focuses on developing multiscale methods for reactive transport in porous media.

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Clemson University


David Barton receives undergraduate fellowship

David Barton received the NASA Space Grant Undergraduate Scholarship for his work on simulations of dendritic polymers for cleaning oil spills. Congratulations David!!

Luke Rhym graduates and is off to MIT

Luke Rhym, who has been an undergraduate researcher in our group since Summer 2012 graduated in Spring. He received the Sophomore Academic Excellence Award and ChBE Junior of the Year award in 2014. He moves on to MIT for graduate studies. Congratulations Luke and we wish you the best!!


Sarupria receives the ACS PRF DNI award

Sarupria receives ACS PRF Doctoral New Investigator Award for studying gas hydrate nucleation and growth using molecular dynamics and forward flux sampling techniques. The award provides $110,000 for two years.

Sarupria receives the TIGER Grant

Sarupria received the Clemson COES TIGER grant to develop multiscale modeling framework to study membrane fouling. This effort also includes Drs. Scott Husson (ChemE), David Ladner (EEES) and Ilenia Batiato (Mechanical Engg. SDSU).

Ryan DeFever receives the Deans Scholarship

Ryan DeFever received the Deans scholarship to pursue his graduate studies at Clemson. Ryan has been an undergraduate researcher in the Sarupria group since Summer 2013. He received the Undergraduate Researcher of the Year award and Faculty Scholarship award in 2014. Congratulations Ryan!!

Dylan graduates and moves to RPI

Dylan Bruckner graduates and moves on to RPI for graduate school. Congratulations, Dylan!! Dylan studied assembly of Hepatitis B virus using molecular dynamcis during his research in Sarupria group.